ethyl (2E)-5-(2-chlorophenyl)-7-methyl-3-oxo-2-(2-oxo-1-prop-2-enylindol-3-ylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

About ethyl (2E)-5-(2-chlorophenyl)-7-methyl-3-oxo-2-(2-oxo-1-prop-2-enylindol-3-ylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2E)-5-(2-chlorophenyl)-7-methyl-3-oxo-2-(2-oxo-1-prop-2-enylindol-3-ylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 6082645) has the molecular formula C27H22ClN3O4S and a molecular weight of 520.01 g/mol. Its IUPAC name is ethyl (2E)-5-(2-chlorophenyl)-7-methyl-3-oxo-2-(2-oxo-1-prop-2-enylindol-3-ylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Name	ethyl (2E)-5-(2-chlorophenyl)-7-methyl-3-oxo-2-(2-oxo-1-prop-2-enylindol-3-ylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID	6082645
Molecular Formula	C27H22ClN3O4S
Molecular Weight	520.01 g/mol
Exact Mass	519.10
IUPAC Name	ethyl (2E)-5-(2-chlorophenyl)-7-methyl-3-oxo-2-(2-oxo-1-prop-2-enylindol-3-ylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILES	C=CCN1C(=O)/C(=c2/sc3n(c2=O)C(c2ccccc2Cl)C(C(=O)OCC)=C(C)N=3)c2ccccc21
InChI	InChI=1S/C27H22ClN3O4S/c1-4-14-30-19-13-9-7-11-17(19)21(24(30)32)23-25(33)31-22(16-10-6-8-12-18(16)28)20(26(34)35-5-2)15(3)29-27(31)36-23/h4,6-13,22H,1,5,14H2,2-3H3/b23-21+
InChIKey	IYECHNDSEUQVLR-XTQSDGFTSA-N
XLogP	3.35
TPSA	80.97 Å²
H-Bond Donors
H-Bond Acceptors	7
Rotatable Bonds	5
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.01
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-5-(2-chlorophenyl)-7-methyl-3-oxo-2-(2-oxo-1-prop-2-enylindol-3-ylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2E)-5-(2-chlorophenyl)-7-methyl-3-oxo-2-(2-oxo-1-prop-2-enylindol-3-ylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 6082645) is ethyl (2E)-5-(2-chlorophenyl)-7-methyl-3-oxo-2-(2-oxo-1-prop-2-enylindol-3-ylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2E)-5-(2-chlorophenyl)-7-methyl-3-oxo-2-(2-oxo-1-prop-2-enylindol-3-ylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2E)-5-(2-chlorophenyl)-7-methyl-3-oxo-2-(2-oxo-1-prop-2-enylindol-3-ylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is C=CCN1C(=O)/C(=c2/sc3n(c2=O)C(c2ccccc2Cl)C(C(=O)OCC)=C(C)N=3)c2ccccc21.

What is the InChIKey of ethyl (2E)-5-(2-chlorophenyl)-7-methyl-3-oxo-2-(2-oxo-1-prop-2-enylindol-3-ylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is IYECHNDSEUQVLR-XTQSDGFTSA-N. The full InChI is InChI=1S/C27H22ClN3O4S/c1-4-14-30-19-13-9-7-11-17(19)21(24(30)32)23-25(33)31-22(16-10-6-8-12-18(16)28)20(26(34)35-5-2)15(3)29-27(31)36-23/h4,6-13,22H,1,5,14H2,2-3H3/b23-21+.

What are the key properties of ethyl (2E)-5-(2-chlorophenyl)-7-methyl-3-oxo-2-(2-oxo-1-prop-2-enylindol-3-ylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (2E)-5-(2-chlorophenyl)-7-methyl-3-oxo-2-(2-oxo-1-prop-2-enylindol-3-ylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 520.01 g/mol, XLogP of 3.35, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E)-5-(2-chlorophenyl)-7-methyl-3-oxo-2-(2-oxo-1-prop-2-enylindol-3-ylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 6082645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).